3-[(3R,4S)-1-[4-(ethylamino)pyrimidin-2-yl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 714461
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: c1(nc(ccn1)NCC)N1C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)c1nccc(n1)NCC
• InChI: InChI=1S/C18H31N5O2/c1-2-19-17-5-7-20-18(21-17)23-8-6-16(15(14-23)4-3-11-24)22-9-12-25-13-10-22/h5,7,15-16,24H,2-4,6,8-14H2,1H3,(H,19,20,21)/t15-,16+/m1/s1
• InChIKey: BHQANHZESIBRMH-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[4-(ethylamino)pyrimidin-2-yl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-[4-(ethylamino)pyrimidin-2-yl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-1-[4-(ethylamino)pyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.1328223
• LogD (pH = 7.4): 0.46486357
• Log P: 1.0006969
• 摩尔折射率: 102.4255 cm^3
• 极化性: 37.98593 Å^3
• 极化表面积: 73.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.97
• LOG S: -2.42
• 极化表面积: 73.75 Å^2
• 可自由旋转的化学键: 7